Detailed information for compound 1690143

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.49 | Formula: C21H22N4O2S
  • H donors: 0 H acceptors: 3 LogP: 3.34 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N1CC2CC1CN2CCc1ccc(cc1)Oc1nc2c(s1)cccn2
  • InChi: 1S/C21H22N4O2S/c1-14(26)25-13-16-11-17(25)12-24(16)10-8-15-4-6-18(7-5-15)27-21-23-20-19(28-21)3-2-9-22-20/h2-7,9,16-17H,8,10-13H2,1H3
  • InChiKey: QRMXENQNOMHOSJ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens leukotriene A4 hydrolase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) leukotriene A4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase Get druggable targets OG5_129538 All targets in OG5_129538
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) Get druggable targets OG5_129538 All targets in OG5_129538
Echinococcus granulosus leukotriene A 4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Echinococcus multilocularis leukotriene A 4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase Get druggable targets OG5_129538 All targets in OG5_129538
Schistosoma japonicum ko:K01254 leukotriene-A4 hydrolase [EC3.3.2.6], putative Get druggable targets OG5_129538 All targets in OG5_129538
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 leukotriene A4 hydrolase 611 aa 508 aa 22.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1344 0.1344
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0015 0.0072 0.5
Loa Loa (eye worm) TATA binding protein associated factor 0.0015 0.0072 0.0072
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0015 0.0072 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0015 0.0072 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.0015 0.0072 0.5
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0015 0.0072 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0015 0.0072 0.5
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0015 0.0072 0.0072
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0279 1 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0015 0.0072 0.5
Onchocerca volvulus 0.0015 0.0072 0.5
Brugia malayi Peptidase family M1 containing protein 0.0015 0.0072 0.0166
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0015 0.0072 0.0072
Loa Loa (eye worm) hypothetical protein 0.0015 0.0072 0.0072
Brugia malayi hypothetical protein 0.0015 0.0072 0.0166
Onchocerca volvulus 0.0015 0.0072 0.5
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0015 0.0072 0.5
Brugia malayi hypothetical protein 0.0015 0.0072 0.0166
Mycobacterium ulcerans aminopeptidase N PepN 0.0015 0.0072 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0015 0.0072 0.0072
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1344 0.1344
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.119 0.119
Onchocerca volvulus 0.0015 0.0072 0.5
Toxoplasma gondii aminopeptidase N protein 0.0015 0.0072 0.5
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0015 0.0072 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0015 0.0072 0.5
Brugia malayi Peptidase family M1 containing protein 0.0015 0.0072 0.0166
Brugia malayi hypothetical protein 0.0128 0.4335 1
Toxoplasma gondii aminopeptidase N, putative 0.0015 0.0072 0.5
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0279 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1079 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0015 0.0072 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0015 0.0072 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0015 0.0072 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.119 0.119
Loa Loa (eye worm) aminopeptidase N 0.0015 0.0072 0.0072
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0015 0.0072 0.0072
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0015 0.0072 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0015 0.0072 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0015 0.0072 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0015 0.0072 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0015 0.0072 0.0072
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0015 0.0072 0.0072
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0015 0.0072 0.0072
Brugia malayi TATA binding protein associated factor 0.0015 0.0072 0.0166
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0015 0.0072 0.0072
Loa Loa (eye worm) peptidase family M1 containing protein 0.0015 0.0072 0.0072
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0015 0.0072 0.5
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0015 0.0072 0.0072
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0015 0.0072 0.0072
Entamoeba histolytica aminopeptidase, putative 0.0015 0.0072 0.5
Toxoplasma gondii aminopeptidase n, putative 0.0015 0.0072 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.119 0.2744
Trypanosoma brucei aminopeptidase, putative 0.0015 0.0072 0.5
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0015 0.0072 0.5
Brugia malayi Peptidase family M1 containing protein 0.0015 0.0072 0.0166
Loa Loa (eye worm) hypothetical protein 0.0015 0.0072 0.0072
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0015 0.0072 0.0072
Echinococcus granulosus aminopeptidase N 0.0015 0.0072 0.0072
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.119 0.119
Loa Loa (eye worm) hypothetical protein 0.0015 0.0072 0.0072
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1079 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0015 0.0072 0.0072
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0015 0.0072 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0015 0.0072 0.0072
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0015 0.0072 0.0072
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0015 0.0072 0.0072
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0279 1 1
Echinococcus multilocularis aminopeptidase N 0.0015 0.0072 0.0072
Loa Loa (eye worm) hypothetical protein 0.0039 0.0968 0.0968
Schistosoma mansoni aminopeptidase A (M01 family) 0.0015 0.0072 0.0072

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14 nM Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay ChEMBL. 23127888
IC50 (functional) = 30 nM Ex vivo inhibition of LTA4 hydrolase in po dosed Balb/c mouse whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production incubated for 4 hrs prior to calcium ionophore A23187 induction measured after 10 to 30 mins by enzyme immunoassay ChEMBL. 23127888
IC50 (binding) > 10 uM Inhibition of dofetilide binding to human ERG by patch clamp assay ChEMBL. 23127888
Inhibition (functional) = 68 % Ex vivo inhibition of MPO in arachidonic acid-induced ear inflammation Balb/c mouse model assessed as neutrophil influx at 30 mg/kg, po after 3 hrs ChEMBL. 23127888

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 23127888

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.